logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03323989

 MMsINC code: MMs01371924
Type: Neutral
Formula: C21H22ClN3O5S2
SMILES:   Clc1ccc(S(=O)(=O)NC(C(OCC(=O)Nc2sc3CC(CCc3c2C#N)C)=O)C)cc1
InChI:   InChI=1/C21H22ClN3O5S2/c1-12-3-8-16-17(10-23)20(31-18(16)9-12)24-19(26)11-30-21(27)13(2)25-32(28,29)15-6-4-14(22)5-7-15/h4-7,12-13,25H,3,8-9,11H2,1-2H3,(H,24,26)/t12-,13-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=72.5954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.008 g/mol  logS: -6.60893  SlogP: 3.24662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200886  Sterimol/B1: 3.57829  Sterimol/B2: 3.59636  Sterimol/B3: 3.99983
  Sterimol/B4: 8.73129  Sterimol/L: 21.6028 
 
 Surface and Volume Properties
  Accessible surface: 764.85  Positive charged surface: 406.887  Negative charged surface: 357.963  Volume: 418.75
  Hydrophobic surface: 501.236  Hydrophilic surface: 263.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.